Reaction Details  Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50391267
Substrate
n/a
Meas. Tech.
ChEMBL_2264099
IC50
9100±n/a nM
Citation
 Nirogi, R; Mohammed, AR; Shinde, AK; Gagginapally, SR; Kancharla, DM; Ravella, SR; Bogaraju, N; Middekadi, VR; Subramanian, R; Palacharla, RC; Benade, V; Muddana, N; Abraham, R; Medapati, RB; Thentu, JB; Mekala, VR; Petlu, S; Lingavarapu, BB; Yarra, S; Kagita, N; Goyal, VK; Pandey, SK; Jasti, V Discovery and Preclinical Characterization of Usmarapride (SUVN-D4010): A Potent, Selective 5-HT J Med Chem 64:10641-10665 (2021) [PubMed]
Target
Name:
Cytochrome P450 3A4
Synonyms:
Albendazole monooxygenase | Albendazole sulfoxidase | CP3A4_HUMAN | CYP3A3 | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 (CYP3A4) | Cytochrome P450 HLp | Nifedipine oxidase | Quinine 3-monooxygenase | Taurochenodeoxycholate 6-alpha-hydroxylase
Type:
Enzyme
Mol. Mass.:
57349.57
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Inhibitor
Name:
BDBM50391267
Synonyms:
CHEMBL5289747
Type:
Small organic molecule
Emp. Form.:
C24H32N4O6
Mol. Mass.:
472.5341
SMILES:
OC(=O)C(O)=O.CC(C)n1nc(C(=O)NC2C3CN(CC4CCOCC4)CC23)c2ccccc12
Structure:
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